Index

_

__call__() (polymon.data.featurizer.AtomFeaturizer method) (polymon.data.featurizer.AtomNumFeaturizer method) (polymon.data.featurizer.BondFeaturizer method) (polymon.data.featurizer.DescFeaturizer method) (polymon.data.featurizer.PosFeaturizer method) (polymon.data.featurizer.RelativePositionFeaturizer method) (polymon.data.featurizer.SeqFeaturizer method)

A

add_df() (polymon.data.dedup.Dedup method) AtomContribEstimator (class in polymon.estimator.atom_contrib)

AtomFeaturizer (class in polymon.data.featurizer) AtomNumFeaturizer (class in polymon.data.featurizer) AttentiveFPWrapper (class in polymon.model.gnn)

B

BondFeaturizer (class in polymon.data.featurizer)

build_optimizer() (polymon.exp.train.Trainer method)

C

compare() (polymon.data.dedup.Dedup method)

D

Dedup (class in polymon.data.dedup) DensityEstimator (class in polymon.estimator.density) DensityFedorsEstimator (class in polymon.estimator.density_Fedors)

DensityIBMEstimator (class in polymon.estimator.density_ibm) DescFeaturizer (class in polymon.data.featurizer) DimeNetPP (class in polymon.model.gnn) DMPNN (class in polymon.model.dmpnn)

E

EfficientKANWrapper (class in polymon.model.kan.efficient_kan) estimated_y() (polymon.estimator.atom_contrib.AtomContribEstimator method) (polymon.estimator.density.DensityEstimator method) (polymon.estimator.density_Fedors.DensityFedorsEstimator method) (polymon.estimator.density_ibm.DensityIBMEstimator method) (polymon.estimator.low_fidelity.LowFidelityEstimator method) (polymon.estimator.ml.MLEstimator method) (polymon.estimator.nx_rg.NxRgEstimator method) (polymon.estimator.rg.RgEstimator method)

eval() (polymon.exp.train.Trainer method) Examples

F

FastKAN_GATv2 (class in polymon.model.gatv2.fastkan_gatv2) FastKAN_GIN (class in polymon.model.kan.gin) FastKANWrapper (class in polymon.model.kan.fast_kan) forward() (polymon.estimator.low_fidelity.LowFidelityEstimator method) (polymon.model.base.KFoldModel method) (polymon.model.base.ModelWrapper method) (polymon.model.dmpnn.DMPNN method) (polymon.model.gatv2.embed_residual.GATv2EmbedResidual method) (polymon.model.gatv2.fastkan_gatv2.FastKAN_GATv2 method) (polymon.model.gatv2.gat_chain_readout.GATv2ChainReadout method) (polymon.model.gatv2.gatv2_sage.GATv2SAGE method) (polymon.model.gatv2.kan_gatv2.KAN_GATv2 method) (polymon.model.gatv2.lineevo.GATv2LineEvo method) (polymon.model.gatv2.multi_fidelity.GATv2_Source method) (polymon.model.gatv2.position_encoding.GATv2_PE method) (polymon.model.gnn.AttentiveFPWrapper method) (polymon.model.gnn.DimeNetPP method) (polymon.model.gnn.GATv2 method) (polymon.model.gnn.GATv2VirtualNode method) (polymon.model.gnn.GIN method) (polymon.model.gnn.GraphTransformer method) (polymon.model.gnn.PNA method) (polymon.model.gps.gps.GraphGPS method) (polymon.model.gps.gps.KAN_GPS method) (polymon.model.kan.dmpnn.KAN_DMPNN method) (polymon.model.kan.efficient_kan.EfficientKANWrapper method) (polymon.model.kan.fast_kan.FastKANWrapper method) (polymon.model.kan.fourier_kan.FourierKANWrapper method) (polymon.model.kan.gcn.KAN_GCN method) (polymon.model.kan.gin.FastKAN_GIN method) (polymon.model.kan.gin.KAN_GIN method)

FourierKANWrapper (class in polymon.model.kan.fourier_kan) from_dict() (polymon.model.base.ModelWrapper class method) from_file() (polymon.model.base.ModelWrapper class method) from_fitting() (polymon.estimator.atom_contrib.AtomContribEstimator class method) from_models() (polymon.model.base.KFoldModel class method) from_npy() (polymon.estimator.atom_contrib.AtomContribEstimator class method) from_pickle() (polymon.estimator.ml.MLEstimator class method)

G

GATv2 (class in polymon.model.gnn) GATv2_PE (class in polymon.model.gatv2.position_encoding) GATv2_Source (class in polymon.model.gatv2.multi_fidelity) GATv2ChainReadout (class in polymon.model.gatv2.gat_chain_readout) GATv2EmbedResidual (class in polymon.model.gatv2.embed_residual) GATv2LineEvo (class in polymon.model.gatv2.lineevo) GATv2SAGE (class in polymon.model.gatv2.gatv2_sage)

GATv2VirtualNode (class in polymon.model.gnn) get() (polymon.data.dataset.PolymerDataset method) get_embeddings() (polymon.model.gnn.GATv2 method) get_loaders() (polymon.data.dataset.PolymerDataset method) get_oligomer() (polymon.data.polymer.OligomerBuilder static method) GIN (class in polymon.model.gnn) GraphGPS (class in polymon.model.gps.gps) GraphTransformer (class in polymon.model.gnn)

I

info (polymon.model.base.ModelWrapper property)

init_params (polymon.model.base.KFoldModel property) Installation

K

KAN_DMPNN (class in polymon.model.kan.dmpnn) KAN_GATv2 (class in polymon.model.gatv2.kan_gatv2) KAN_GCN (class in polymon.model.kan.gcn) KAN_GIN (class in polymon.model.kan.gin)

KAN_GPS (class in polymon.model.gps.gps) KFoldModel (class in polymon.model.base) kuhn_length() (polymon.estimator.nx_rg.NxRgEstimator method) (polymon.estimator.rg.RgEstimator method)

L

len() (polymon.data.dataset.PolymerDataset method) longest_backbone_path_length() (polymon.estimator.nx_rg.NxRgEstimator method) (polymon.estimator.rg.RgEstimator method)

LowFidelityEstimator (class in polymon.estimator.low_fidelity)

M

MLEstimator (class in polymon.estimator.ml) ModelWrapper (class in polymon.model.base) module polymon.data.dataset polymon.data.dedup polymon.data.polymer polymon.exp.train

mol_to_nx() (polymon.estimator.nx_rg.NxRgEstimator method) monomer() (polymon.data.featurizer.RDMolPreprocessor static method) monomer_contour_length() (polymon.estimator.nx_rg.NxRgEstimator method) (polymon.estimator.rg.RgEstimator method)

N

num_atoms (polymon.data.polymer.Polymer property) num_bonds (polymon.data.polymer.Polymer property)

num_descriptors (polymon.data.polymer.Polymer property) NxRgEstimator (class in polymon.estimator.nx_rg)

O

OligomerBuilder (class in polymon.data.polymer)

P

PNA (class in polymon.model.gnn) Polymer (class in polymon.data.polymer) PolymerDataset (class in polymon.data.dataset) polymon.data.dataset module polymon.data.dedup module

polymon.data.polymer module polymon.exp.train module PosFeaturizer (class in polymon.data.featurizer) predict() (polymon.model.base.ModelWrapper method) predict_batch() (polymon.model.base.ModelWrapper method)

R

radius_of_gyration() (polymon.estimator.nx_rg.NxRgEstimator method) (polymon.estimator.rg.RgEstimator method) RDMolPreprocessor (class in polymon.data.featurizer)

RelativePositionFeaturizer (class in polymon.data.featurizer) RgEstimator (class in polymon.estimator.rg) run() (polymon.data.dedup.Dedup method)

S

sample_batch() (polymon.data.dataset.PolymerDataset method)

SeqFeaturizer (class in polymon.data.featurizer) show_distribution() (polymon.data.dedup.Dedup method)

T

train() (polymon.exp.train.Trainer method)

train_step() (polymon.exp.train.Trainer method) Trainer (class in polymon.exp.train)

W

write() (polymon.estimator.atom_contrib.AtomContribEstimator method) (polymon.model.base.ModelWrapper method)

write_pickle() (polymon.estimator.ml.MLEstimator method)